2-[(2-amino-6-oxo-4,5,6,9-tetrahydro-1H-purin-9-yl)methoxy]-3-hydroxypropyl (2S)-2-amino-3-methylbutanoate hydrochloride

• ChemBase ID: 312943
• Molecular Formular: C14H25ClN6O5
• Molecular Mass: 392.8385
• Monoisotopic Mass: 392.15749561
• SMILES: C(C)(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2C1N=C(NC2=O)N)N.Cl
• Canonical SMILES: OCC(COC(=O)[C@H](C(C)C)N)OCN1C=NC2C1N=C(N)NC2=O.Cl
• InChI: InChI=1S/C14H24N6O5.ClH/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22;/h5,7-11,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22);1H/t8?,9-,10?,11?;/m0./s1
• InChIKey: XZWPWLALDKYYDY-BKDCFDBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-amino-6-oxo-4,5,6,9-tetrahydro-1H-purin-9-yl)methoxy]-3-hydroxypropyl (2S)-2-amino-3-methylbutanoate hydrochloride
• IUPAC Traditional name: 2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]-3-hydroxypropyl (2S)-2-amino-3-methylbutanoate hydrochloride
• Synonyms: Valganciclovir Hydrochloride

Database IDs

• CAS Number: 175865-59-5

CALCULATED PROPERTIES

• Acid pKa: 10.522942
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -3.8648794
• LogD (pH = 7.4): -2.0604224
• Log P: -1.7155616
• Molar Refractivity: 84.9993 cm^3
• Polarizability: 33.80052 Å^3
• Polar Surface Area: 164.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Hydrochloride